Royal Society Of Chemistry Research Articles

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This article is Open Access All publication charges for this article have been paid for by the Royal Society of Chemistry

Dereplication of natural products using minimal NMR data inputs.

A strategy for the dereplication of a complete or a partial structure using (1)H NMR, (1)H-(13)C HSQC and (1)H-(1)H COSY spectral data, a molecular formula composition range and structural fragments against a massive database of about 22 million compounds is considered. As the increasing availability of public online databases containing natural products continues to grow the potential of utilizing these resources for dereplication purposes increases. This work examines approaches for NMR dereplication of natural products and includes a comparison with approaches for molecular formula and mass-based dereplication. The strategy is an application of computer-assisted structure elucidation using ACD/Structure Elucidator and data obtained from the ChemSpider database hosted by the Royal Society of Chemistry.

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This article is Open Access All publication charges for this article have been paid for by the Royal Society of Chemistry

Back cover

This article is Open Access All publication charges for this article have been paid for by the Royal Society of Chemistry

Contents list

This article is Open Access All publication charges for this article have been paid for by the Royal Society of Chemistry

Contents list

This article is Open Access All publication charges for this article have been paid for by the Royal Society of Chemistry

Back cover

This article is Open Access All publication charges for this article have been paid for by the Royal Society of Chemistry

Contents list

This article is Open Access All publication charges for this article have been paid for by the Royal Society of Chemistry

Contents list

This article is Open Access All publication charges for this article have been paid for by the Royal Society of Chemistry

Contents list

This article is Open Access All publication charges for this article have been paid for by the Royal Society of Chemistry

Back cover

This article is Open Access All publication charges for this article have been paid for by the Royal Society of Chemistry

Front cover

This article is Open Access All publication charges for this article have been paid for by the Royal Society of Chemistry

Contents list

This article is Open Access All publication charges for this article have been paid for by the Royal Society of Chemistry

Zeolite-like Arabinose-based Coordination Polymers: Synthesis and Characterization for Heavy-Metal Sequestration Applications

L–Arabinose-based coordination polymers were synthesized by the oxidation of L–arabinose using warm HNO3 to form arabinaric acid and allowing the resulting arabinaric acid to react with the different metal ions such as zinc(II), lead(II), copper(II), iron(III), and chromium(III). Only zinc(II) and lead(II) ions produced crystalline coordination polymers suitable for analysis while copper(II) produced a gummy solid. Preliminary characterization of the coordination polymers was based on their solubility, melting points, UV–Visible spectra, and infrared spectra. The coordination polymers were insoluble in common organic solvents and in acidic aqueous solutions but soluble in moderately basic aqueous solutions (pH 12). The zinc(II) and lead(II) coordination polymers have melting points above 300°C while the copper(II) polymer melts from 218–225°C. UV–Visible spectra showed that these polymers have maximum absorption in the ultraviolet region. Zinc(II), lead(II), and copper(II) arabinarate coordination polymers had maximum absorbance at λmax = 217 nm, λmax = 240 nm, and λmax = 220 nm, respectively. The infrared spectra of the coordination polymers indicated the association of the arabinarate ligand with the metal ions. Introduction and incorporation of molecular species such as azobenzene and molecular iodine to the coordination polymers were also investigated. Infrared spectra obtained from the azobenzene inclusion experiments showed additional infrared absorption bands below 1000 cm –1 implying absorption of azobenzene within the polymers. Iodometric titrations also confirmed the inclusion of iodine in the coordination polymers. The potential of the coordination polymers to incorporate lead(II) ions in aqueous solutions was also investigated using column elution of different sample concentrations of lead(II). Atomic Absorption Spectrometric analysis illustrated significant lead reduction of up to 80.70 ppm of lead(II) on the eluted samples. Introduction Rapid industrialization in the modern world today causes severe pollution in the environment. This may be due to toxic, inorganic, or non-biodegradable materials released to the environment as waste products during industrial processes. Heavy metals, like lead, are among the most harmful of the environmental elemental pollutants. Lead contamination from excessive exposure has been found to cause several health hazards and long term detrimental effects. Prominent conventional processes for the removal of lead from aqueous mixtures, such as sludge separation, chemical precipitation, and electrochemical treatments are relatively expensive and can cause secondary pollutants (Manahan, 1993 as cited in Acabal et al., 2000). Due to the problems of pollution, “green” industrial productions of compounds and their derivatives based on renewable starting materials and biodegradable products are developed (Kiely, 2001). Carbohydrates are biodegradable, widely available, and generally economical. Hence, their study for chemical and industrial applications would be very sensible. Because of their ease in functionalization forming sugar derivatives, they could serve as valuable building blocks for potentially useful polymers (Abrahams et al., 2003). Heavy metal sequestering properties of certain types of these polymers provide an alternative and potentially economical treatment process for heavy metal removal and recovery.

Single molecule microscopy and spectroscopy: concluding remarks.

Chemistry is all about molecules: control, synthesis, interaction and reaction of molecules. All too easily on a blackboard, one draws molecules, their structures and dynamics, to create an insightful picture. The dream is to see these molecules in reality. This is exactly what "Single Molecule Detection" provides: a look at molecules in action at ambient conditions; a breakthrough technology in chemistry, physics and biology. Within the realms of the Royal Society of Chemistry, the Faraday Discussion on "Single Molecule Microscopy and Spectroscopy" was a very appropriate topic for presentation, deliberation and debate. Undoubtedly, the Faraday Discussions have a splendid reputation in stimulating scientific debates along the traditions set by Michael Faraday. Interestingly, back in the 1830's, Faraday himself pursued an experiment that led to the idea that atoms in a compound were joined by an electrical component. He placed two opposite electrodes in a solution of water containing a dissolved compound, and observed that one of the elements of the compound accumulated on one electrode, while the other was deposited on the opposite electrode. Although Faraday was deeply opposed to atomism, he had to recognize that electrical forces were responsible for the joining of atoms. Probably a direct view on the atoms or molecules in his experiment would have convinced him. As such, Michael Faraday might have liked the gathering at Burlington House in September 2015 (). Surely, with the questioning eyes of his bust on the 1st floor corridor, the non-believer Michael Faraday has incited each passer-by to enter into discussion and search for deeper answers at the level of single molecules. In these concluding remarks, highlights of the presented papers and discussions are summarized, complemented by a conclusion on future perspectives.

Drinking water purity – a UK perspective

This article outlines a UK-based perspective on the meaning of water purity based on relevant literature and consultation with members of the Water Science Forum of the Royal Society of Chemistry.

Community Driven Open Science

>> See video of presentation (23 min.) The Royal Society of Chemistry is committed to supporting open science in the UK and at a global level. Our recently launched Chemical Sciences Article Repository provides a subject-specific repository for hosting research outputs, including ‘green’ open access articles from our own authors, and published ‘gold’ articles. We are working with institutional repositories and other publishers to include links to articles on their own sites, ensuring maximum visibility and usage of their own content. Our aim is to ensure compliance with open access mandates is as simple as possible for researchers in the chemical sciences and related disciplines. This complements our Gold for Gold initiative launched in 2012. We plan to expand the Chemical Sciences Repository to include other types of publications, research data and tools. Currently we are building a data repository for the UK academic community as part of our EPSRC funding for hosting the National Chemical Database Service (an EPSRC mid-range facility). This will allow researchers to deposit, access and share data, but allow the flexibility to only share data privately if preferred. Using our expertise from developing ChemSpider, our flagship free chemical database, search functionality and accessibility of the data within the repository will be optimised for the chemical scientist.

Open Access Publishing and the role of the Royal Society of Chemistry

See video of the presentation.The Royal Society of Chemistry recognises that researchers are increasingly being mandated to publish Open Access (OA), but do not always have the funding to pay for it directly. Our presentation would outline the RSC’s view on Open Access, and how as a society publisher we are supporting the funder-led evolution to Gold open access with a Gold for Gold initiative, ensuring academics can further increase the visibility of their quality research, and fulfil their funder mandate. The presentation will show how this initiative has been successfully piloted in the UK, which has been one of the first countries to mandate Open Access, and is now available to all our authors worldwide. The presentation will also cover some of the activities that the RSC is undertaking to support researchers with the dissemination of their research and to ensure the impact of this is maximised.

COUNTER Codes and Practices of Vendors: What They Say and What They Do Not Say

The present study was undertaken to probe the effectiveness of Counting Online Usage of Networked Electronic Resources (COUNTER) reports with regard to usage of journals and to learn more about the practices adopted by different content providers in generating reports. Under Release 3 of the COUNTER Code of Practice, we closely examined reports from eighteen content providers having accounts with the University of Kashmir library. The University of Kashmir has subscription access to content from nineteen different providers through the UGC-Infonet Digital Library Consortium of India, eighteen of which are COUNTER-compliant. We were thus able to make observations on the practices of the American Chemical Society, the American Institute of Physics, the American Physical Society, Annual Reviews, Cambridge University Press, Emerald, the Institute of Physics, JSTOR, Nature, Oxford University Press, Portland Press, Project Euclid, Project Muse, the Royal Society of Chemistry, Science Direct, Springer, Taylor & Francis, and Wiley. We discuss a number of patterns among the provider set that yield ambiguous or incomplete indications of journal usage. We offer to the library community and standard-making bodies a set of recommendations to seek better practices: (1) Providers should archive and make available a minimum of three years of historical usage data in addition to the current/most recent year; (2) Counts for titles that have undergone a title change should appear under the previous name for the applicable year rather than be subsumed in the count for the current form of title; (3) Usage reports for retrospective years should be limited to the title set that was available in the applicable year; (4) Usage reports should be limited to titles on subscription with the client institution; (5) The PR1 (Platform Report 1) should be required to enable librarians to acquire useful platform-specific information, such as popularity and usability of the platform; (6) Required output formats should include both the Tab Separated Values (TSV) and Extensible Markup Language (XML) formats (and we acknowledge that these formats are now required under COUNTER Release 4); and (7) Content providers should exercise great care in communications regarding platform changes to ensure that librarians can discern usage from each platform and combine usage numbers from each when not duplicated.

The Royal Society of Chemistry and the delivery of chemistry data repositories for the community.

Since 2009 the Royal Society of Chemistry (RSC) has been delivering access to chemistry data and cheminformatics tools via the ChemSpider database and has garnered a significant community following in terms of usage and contribution to the platform. ChemSpider has focused only on those chemical entities that can be represented as molecular connection tables or, to be more specific, the ability to generate an InChI from the input structure. As a structure centric hub ChemSpider is built around the molecular structure with other data and links being associated with this structure. As a result the platform has been limited in terms of the types of data that can be managed, and the flexibility of its searches, and it is constrained by the data model. New technologies and approaches, specifically taking into account a shift from relational to NoSQL databases, and the growing importance of the semantic web, has motivated RSC to rearchitect and create a more generic data repository utilizing these new technologies. This article will provide an overview of our activities in delivering data sharing platforms for the chemistry community including the development of the new data repository expanding into more extensive domains of chemistry data.